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CeNd4Te7

Alexandria ALEX

Alex-ID: agm006074293 · Space group: Cm (#8)

Basic Information

Formula
CeNd4Te7
Alex-ID
agm006074293
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
422.95
ų
Cell a
4.3677
Å
Cell b
7.7061
Å
Cell c
13.5390
Å
α angle
103.96
°
β angle
90.00
°
γ angle
106.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd4Te7
Ce
1.00 · 8.3%
Nd
4.00 · 33.3%
Te
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0425
eV/atom
Formation energy
-1.4097
eV/atom
Corrected total energy
-63.9312
eV
Raw total energy
-63.9312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
9.8134
Total magnetisation
1.2268
μB

Additional Information

Prototype ID

AB4C7_346_spg8

Decomposition

Nd2Te3 Ce3Te4 Nd5Te6

Computed at

2023-08-14 18:54:53.856699

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006074293).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006074293
data_agm006074293
_cell_length_a     4.36773
_cell_length_b     7.70606
_cell_length_c     13.53903
_cell_angle_alpha  103.96358
_cell_angle_beta   90.00000
_cell_angle_gamma  106.46296
_cell_volume       422.95361
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ce1 Ce 0.88387 0.76775 0.57563 1.00000
  Nd1 Nd 0.69977 0.39954 0.81198 1.00000
  Nd2 Nd 0.30035 0.60069 0.18951 1.00000
  Nd3 Nd 0.00000 0.00000 0.00043 1.00000
  Nd4 Nd 0.11675 0.23350 0.42340 1.00000
  Te1 Te 0.74102 0.48204 0.34736 1.00000
  Te2 Te 0.25835 0.51669 0.65227 1.00000
  Te3 Te 0.33866 0.67732 0.95234 1.00000
  Te4 Te 0.66160 0.32320 0.04815 1.00000
  Te5 Te 0.03794 0.07588 0.78372 1.00000
  Te6 Te 0.96209 0.92417 0.21663 1.00000
  Te7 Te 0.49961 0.99921 0.49856 1.00000
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